changed, but not by me ocaml/Input_determinants_by_hand.ml ocaml/qp_set_mo_class.ml src/cipsi/run_pt2_slave.irp.f src/cipsi/selection.irp.f src/cipsi/slave_cipsi.irp.f src/davidson/EZFIO.cfg src/davidson/davidson_parallel.irp.f src/davidson/diagonalization_hs2_dressed.irp.f src/davidson/input.irp.f src/davidson/parameters.irp.f src/davidson/u0_h_u0.irp.f src/determinants/EZFIO.cfg src/determinants/single_excitations.irp.f src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f no {dump,load}_ao_integrals periodic: ocaml/Input_mo_basis.ml added mo_coef_imag array (real) still needs mo_coef_to_string and to_string? src/ao_one_e_ints/EZFIO.cfg [ao_integrals_n_e_imag] [ao_integrals_kinetic_imag] [ao_integrals_pseudo_imag] [ao_integrals_overlap_imag] [ao_one_e_integrals_imag] src/ao_one_e_ints/ao_one_e_ints.irp.f ao_one_e_integrals_imag can only be read (not calculated) ao_one_e_integrals_complex formed from dcmplx(ao_one_e_integrals,ao_one_e_integrals_imag) src/ao_one_e_ints/ao_overlap.irp.f src/ao_one_e_ints/kin_ao_ints.irp.f src/ao_one_e_ints/pot_ao_ints.irp.f src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f added _imag and _complex versions of all AO 1-e ints each complex array is formed by combining real and imag arrays imag arrays can only be read from disk no complex/imag versions of ao_integrals_n_e_per_atom, but this should be straightforward if we need it later? changed ao_overlap_abs so that it is set to cdabs(ao_overlap_complex) if (is_periodic) (maybe not the behavior we want) added S_inv_complex (no S_half_inv_complex yet) src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f ao_cart_to_sphe_coef_complex just a copy of ao_cart_to_sphe_coef_complex with complex type for easier zgemm (with different size if ao_cart_to_sphe_num is less than ao_num) depends on ao_cart_to_sphe_coef_complex ao_cart_to_sphe_overlap_complex similar to real version, but uses ao_overlap_complex instead of ao_overlap ao_ortho_canonical_coef_inv_complex self-explanatory ao_ortho_canonical_coef_complex ao_ortho_canonical_num_complex similar to real version providers are linked, so easier to just make num_complex instead of using original num (even though they will both have the same value) need to make sure this doesn't require any other downstream changes (i.e. replace ao_ortho_canonical_num with complex version if (is_periodic)) ao_ortho_canonical_overlap_complex similar to real version src/ao_two_e_ints/map_integrals.irp.f added ao_integrals_map_2 (provider linked to ao_integrals_map) double size of both maps if (is_periodic) subroutine two_e_integrals_index_periodic same as real version, but return compound (2) indices to avoid recomputing ao_integrals_cache_periodic similar to real version subroutine ao_two_e_integral_periodic_map_idx_sign from i,j,k,l, return which map to use (T->1, F->2), location of real part of integral, sign of imaginary part of integral complex*16 function get_ao_two_e_integral_periodic_simple args i,j,k,l,map1,map2 return complex integral composed of correct elements from one of the maps complex*16 function get_ao_two_e_integral_periodic same behavior as _simple version, but checks cache first returns integral from cache if possible, otherwise retrieves from map subroutine get_ao_two_e_integrals_periodic same functionality as real version subroutine insert_into_ao_integrals_map_2 needed for second map get_ao_map_size, clear_ao_map no new functions, but now these also handle map2 not implemented for periodic: subroutine get_ao_two_e_integrals_non_zero subroutine get_ao_two_e_integrals_non_zero_jl subroutine get_ao_two_e_integrals_non_zero_jl_from_list src/ao_two_e_ints/two_e_integrals.irp.f not implemented for periodic: double precision function ao_two_e_integral double precision function ao_two_e_integral_schwartz_accel subroutine compute_ao_two_e_integrals [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ] subroutine compute_ao_integrals_jl (and other integral calculation functions) modified for periodic: [ logical, ao_two_e_integrals_in_map ] complex AO ints can only be read from disk (not calculated) src/mo_basis/track_orb.irp.f → src/bitmask/track_orb.irp.f not implemented for periodic: subroutine reorder_core_orb (should be modified for periodic) modified for periodic: subroutine initialize_mo_coef_begin_iteration added for periodic: [ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ] similar to real version src/hartree_fock/fock_matrix_hf_complex.irp.f TODO for periodic: [ complex*16, ao_two_e_integral_{alpha,beta}_complex, (ao_num, ao_num) ] finish implementation (might need new version of two_e_integrals_index_reverse) added for periodic: [ complex*16, Fock_matrix_ao_{alpha,beta}_complex, (ao_num, ao_num) ] src/hartree_fock/scf.irp.f modified for periodic: subroutine create_guess should work for periodic TODO: decide what to do about mo_coef_complex and imag/real parts for touch/save!!! src/mo_basis/EZFIO.cfg [mo_coef_imag] src/mo_basis/mos.irp.f modifieed for periodic: subroutine mix_mo_jk src/mo_basis/mos_complex.irp.f added for periodic: [ double precision, mo_coef_imag, (ao_num,mo_num) ] [ complex*16, mo_coef_complex, (ao_num,mo_num) ] [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num) ] [ complex*16, mo_coef_transp_complex, (mo_num,ao_num) ] [ complex*16, mo_coef_transp_complex_conjg, (mo_num,ao_num) ] maybe not necessary? might cause confusion having both of these? maybe should add _noconjg to name of _transp so it's clear that it's just the transpose, and not the adjoint subroutine ao_to_mo_complex subroutine ao_ortho_cano_to_ao_complex src/mo_basis/utils.irp.f not modified: subroutine save_mos_no_occ (should be changed for periodic) subroutine save_mos_truncated(n) subroutine save_mos modified to write mo_coef_imag to disk need to make sure this is handled correctly either update mo_coef{,_imag} whenever mo_coef_complex changes, or just make sure they're updated before writing to disk (or just put real/imag parts of mo_coef_complex into buffer to save and avoid directly working with mo_coef{,_imag}) src/mo_basis/utils_periodic.irp.f complex versions of functions from utils mo_as_eigvectors_of_mo_matrix_complex mo_as_svd_vectors_of_mo_matrix_complex mo_as_svd_vectors_of_mo_matrix_eig_complex these three subroutines modify mo_coef_complex, decide whether to update mo_coef{,_imag} here or elsewhere mo_coef_new_as_svd_vectors_of_mo_matrix_eig_complex src/mo_guess/h_core_guess_routine.irp.f subroutine hcore_guess modified for periodic, but need to decide how to handle separate parts of mo_coef_complex when updated (also has soft_touch mo_coef_complex) src/mo_guess/mo_ortho_lowdin_complex.irp.f [complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)] [complex*16, ao_ortho_lowdin_overlap_complex, (ao_num,ao_num)] src/mo_guess/pot_mo_ortho_canonical_ints.irp.f [complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)] src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f [complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)] src/mo_one_e_ints/EZFIO.cfg [mo_integrals_e_n_imag] [mo_integrals_kinetic_imag] [mo_integrals_pseudo_imag] [mo_integrals_pseudo_imag] src/mo_one_e_ints/ao_to_mo_complex.irp.f mo_to_ao_complex mo_to_ao_no_overlap_complex [ complex*16, S_mo_coef_complex, (ao_num, mo_num) ] src/mo_one_e_ints/orthonormalize.irp.f subroutine orthonormalize_mos same issue as above with modification of mo_coef_complex src/mo_one_e_ints/mo_one_e_ints.irp.f src/mo_one_e_ints/kin_mo_ints.irp.f src/mo_one_e_ints/mo_overlap.irp.f src/mo_one_e_ints/pot_mo_ints.irp.f src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f TODO: decide how to handle these providers src/mo_one_e_ints/mo_overlap.irp.f [ complex*16, mo_overlap_complex,(mo_num,mo_num) ] TODO: add option to read from disk? typical workflow from pyscf might include reading MO 1,2-e ints, ovlp, mo_coef maybe just add check to converter to ensure they're orthonormal, and don't save them after that?